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Compound Detail

CHEMBL3288598

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C=CCOc1cccc2c1C(=O)C=CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3288598
Phase Preclinical
Structure Type MOL
InChI Key KRFIZIZEUCDDEC-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

214.2
MW (Da)
2.19
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10O3
MW 214.22
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.54

Activity Summary

IC50 14 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.4 4.8733 4000.0 3
MCF7
CHEMBL387
 IC50 4.68 4.64 21000.0 3
PC-3
CHEMBL390
 IC50 4.65 4.65 22300.0 2
SK-MEL-28
CHEMBL614919
 IC50 4.62 4.62 24000.0 1
A549
CHEMBL392
 IC50 4.58 4.58 26000.0 1
HT-29
CHEMBL384
 IC50 4.49 4.49 32300.0 2
MDA-MB-453
CHEMBL614334
 IC50 4.42 4.42 37800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 4000.0 nM 5.4 Growth inhibition of mouse B16F10 cells by MTT assay 26706169
NON-PROTEIN TARGET IC50 = 19000.0 nM 4.72 Growth inhibition of human Hs683 cells by MTT assay 26706169
MCF7 IC50 = 21000.0 nM 4.68 Growth inhibition of human MCF7 cells by MTT assay 26706169
PC-3 IC50 = 22300.0 nM 4.65 Cytotoxicity against human PC3 cells assessed as inhibition of cell viability af... 24953027
PC-3 IC50 = 22300.0 nM 4.65 Antitumor activity against human PC-3 cells assessed as cell growth inhibition 36858050
MCF7 IC50 = 24000.0 nM 4.62 Cytotoxicity against human MCF7 cells assessed as inhibition of cell viability a... 24953027
SK-MEL-28 IC50 = 24000.0 nM 4.62 Growth inhibition of human SK-MEL-28 cells by MTT assay 26706169
MCF7 IC50 = 24000.0 nM 4.62 Antitumor activity against human MCF7 cells assessed as cell growth inhibition 36858050
A549 IC50 = 26000.0 nM 4.58 Growth inhibition of human A549 cells by MTT assay 26706169
NON-PROTEIN TARGET IC50 = 32000.0 nM 4.5 Growth inhibition of human U373 cells by MTT assay 26706169
HT-29 IC50 = 32300.0 nM 4.49 Cytotoxicity against human HT-29 cells assessed as inhibition of cell viability ... 24953027
HT-29 IC50 = 32300.0 nM 4.49 Antitumor activity against human HT-29 cells assessed as cell growth inhibition 36858050
MDA-MB-453 IC50 = 37800.0 nM 4.42 Cytotoxicity against human MDA-MB-453 cells assessed as inhibition of cell viabi... 24953027
MDA-MB-453 IC50 = 37800.0 nM 4.42 Antitumor activity against human MDA-MB-453 cells assessed as cell growth inhibi... 36858050

Literature References

PubMed DOI Target Context # Activities
26706169 10.1016/j.bmcl.2015.12.017 NON-PROTEIN TARGET 3
26706169 10.1016/j.bmcl.2015.12.017 MCF7 1
36858050 10.1021/acs.jmedchem.2c01406 HT-29 1
36858050 10.1021/acs.jmedchem.2c01406 MDA-MB-231 1
36858050 10.1021/acs.jmedchem.2c01406 MDA-MB-453 1
36858050 10.1021/acs.jmedchem.2c01406 HeLa 1
36858050 10.1021/acs.jmedchem.2c01406 ME-180 1
36858050 10.1021/acs.jmedchem.2c01406 PC-3 1
36858050 10.1021/acs.jmedchem.2c01406 MCF7 1
26706169 10.1016/j.bmcl.2015.12.017 SK-MEL-28 1
24953027 10.1016/j.ejmech.2014.06.012 NON-PROTEIN TARGET 1
26706169 10.1016/j.bmcl.2015.12.017 A549 1
24953027 10.1016/j.ejmech.2014.06.012 HT-29 1
24953027 10.1016/j.ejmech.2014.06.012 PC-3 1
24953027 10.1016/j.ejmech.2014.06.012 MDA-MB-231 1
24953027 10.1016/j.ejmech.2014.06.012 MDA-MB-453 1
24953027 10.1016/j.ejmech.2014.06.012 HeLa 1
24953027 10.1016/j.ejmech.2014.06.012 MCF7 1

Data from ChEMBL 36 via Core Engine